Thank you. Since the atomtyping is not correct, does it mean that the calculated energies and optimized geometries are fundamentally wrong? Or are the errors small enough for the energies to be valid? Nicolas
2015-06-25 14:37 GMT-04:00 David van der Spoel <sp...@xray.bmc.uu.se>: > On 25/06/15 18:50, Nicolas Cheron wrote: >> Hello, >> >> I am wondering what is the status of GAFF in Open Babel? These two >> pages http://openbabel.org/wiki/Category:Force_Fields and >> http://openbabel.org/wiki/Molecular_mechanics does not mention it. >> However I can perform geometry optimization with GAFF in Open Babel, >> or look for atom types. >> >> Thus I was wondering if the implementation of GAFF is still >> experimental or is it finished and not yet documented? > It is working but the atomtyping is not correct entirely. My group will > upload a patch to improve this shortly. >> >> Thank you >> >> Nicolas >> >> ------------------------------------------------------------------------------ >> Monitor 25 network devices or servers for free with OpManager! >> OpManager is web-based network management software that monitors >> network devices and physical & virtual servers, alerts via email & sms >> for fault. Monitor 25 devices for free with no restriction. Download now >> http://ad.doubleclick.net/ddm/clk/292181274;119417398;o >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > ------------------------------------------------------------------------------ > Monitor 25 network devices or servers for free with OpManager! > OpManager is web-based network management software that monitors > network devices and physical & virtual servers, alerts via email & sms > for fault. Monitor 25 devices for free with no restriction. Download now > http://ad.doubleclick.net/ddm/clk/292181274;119417398;o > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Monitor 25 network devices or servers for free with OpManager! OpManager is web-based network management software that monitors network devices and physical & virtual servers, alerts via email & sms for fault. Monitor 25 devices for free with no restriction. Download now http://ad.doubleclick.net/ddm/clk/292181274;119417398;o _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
